Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Aqueous Solution from Molecular Structure
Brooke E. Mitchell, Peter C. Jurs · Journal of Chemical Information and Computer Sciences · 1998
A quantitative structure−property relationship study is performed to develop models that relate the structures of a heterogeneous group of organic compounds to their infinite dilution activity coefficients, γ ∞ . The molecular structures are represented by calculated descriptors that encode their topological, electronic, and geometric features. The descriptors are used to develop multiple linear regression and computational neural network models to predict the γ ∞ . Genetic algorithm and simulated annealing routines are used to select subsets of descriptors that form the best models. The models that are developed have predictive ability in the range of the experimental error of infinite dilution activity coefficient measurements.